Receptor
PDB id Resolution Class Description Source Keywords
6FNR 1.83 Å EC: 2.1.1.44 ERGOTHIONEINE-BIOSYNTHETIC METHYLTRANSFERASE EGTD IN COMPLEX CHLOROHISTIDINE MYCOBACTERIUM SMEGMATIS ERGOTHIONEINE METHYLTRANSFERASE INHIBITOR COMPLEX TRANSFE
Ref.: INHIBITION AND REGULATION OF THE ERGOTHIONEINE BIOS METHYLTRANSFERASE EGTD. ACS CHEM. BIOL. V. 13 1333 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:402;
B:401;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PG4 A:404;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
DYT B:402;
A:403;
Valid;
Valid;
none;
none;
Ki = 2.6 uM
174.585 C6 H7 Cl N2 O2 c1c([...
MG A:401;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PIO 1.51 Å EC: 2.1.1.44 ERGOTHIONEINE-BIOSYNTHETIC METHYLTRANSFERASE EGTD IN COMPLEX DIMETHYLHISTIDINE AND SAH MYCOBACTERIUM SMEGMATIS METHYLTRANSFERASE ERGOTHIONEINE HISTIDINE BETAINE TRANSFE
Ref.: ERGOTHIONEINE BIOSYNTHETIC METHYLTRANSFERASE EGTD R THE STRUCTURAL BASIS OF AROMATIC AMINO ACID BETAINE BIOSYNTHESIS. CHEMBIOCHEM V. 16 119 2015
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6FNS Ki = 93 uM DY8 C10 H17 N3 O3 c1c([nH]c[....
2 4UY7 - HIS C6 H10 N3 O2 c1c([nH+]c....
3 4PIP - TRP C11 H12 N2 O2 c1ccc2c(c1....
4 6FNQ Kd = 26 uM AVJ C9 H16 N3 O2 C[N+](C)(C....
5 6FNT Ki = 21 uM AVO C10 H17 N3 O2 c1c([nH]c[....
6 4PIN Kd = 4 uM AVI C8 H13 N3 O2 CN(C)[C@@H....
7 6FNR Ki = 2.6 uM DYT C6 H7 Cl N2 O2 c1c([nH]cn....
8 4UY6 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
9 4PIO Kd = 210 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6FNS Ki = 93 uM DY8 C10 H17 N3 O3 c1c([nH]c[....
2 4UY7 - HIS C6 H10 N3 O2 c1c([nH+]c....
3 4PIP - TRP C11 H12 N2 O2 c1ccc2c(c1....
4 6FNQ Kd = 26 uM AVJ C9 H16 N3 O2 C[N+](C)(C....
5 6FNT Ki = 21 uM AVO C10 H17 N3 O2 c1c([nH]c[....
6 4PIN Kd = 4 uM AVI C8 H13 N3 O2 CN(C)[C@@H....
7 6FNR Ki = 2.6 uM DYT C6 H7 Cl N2 O2 c1c([nH]cn....
8 4UY6 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
9 4PIO Kd = 210 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6FNS Ki = 93 uM DY8 C10 H17 N3 O3 c1c([nH]c[....
2 4UY7 - HIS C6 H10 N3 O2 c1c([nH+]c....
3 4PIP - TRP C11 H12 N2 O2 c1ccc2c(c1....
4 6FNQ Kd = 26 uM AVJ C9 H16 N3 O2 C[N+](C)(C....
5 6FNT Ki = 21 uM AVO C10 H17 N3 O2 c1c([nH]c[....
6 4PIN Kd = 4 uM AVI C8 H13 N3 O2 CN(C)[C@@H....
7 6FNR Ki = 2.6 uM DYT C6 H7 Cl N2 O2 c1c([nH]cn....
8 4UY6 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
9 4PIO Kd = 210 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DYT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DYT 1 1
2 HHI 0.425532 0.75
3 MZ0 0.410256 0.611111
Similar Ligands (3D)
Ligand no: 1; Ligand: DYT; Similar ligands found: 407
No: Ligand Similarity coefficient
1 HIS 1.0000
2 TIH 0.9752
3 AOT 0.9719
4 PHE 0.9709
5 DHI 0.9701
6 HFA 0.9701
7 SHI 0.9669
8 NFA 0.9665
9 GLN 0.9629
10 B3U 0.9594
11 PPY 0.9584
12 S2P 0.9577
13 AKG 0.9534
14 URO 0.9524
15 SMN 0.9518
16 DPN 0.9510
17 PIM 0.9508
18 HIC 0.9504
19 HSO 0.9492
20 URQ 0.9480
21 GLU 0.9473
22 ISA 0.9451
23 8OZ 0.9443
24 DGL 0.9413
25 R9M 0.9409
26 3CR 0.9408
27 CFI 0.9407
28 R2P 0.9396
29 K6H 0.9393
30 NCT 0.9390
31 0A9 0.9386
32 56D 0.9385
33 0OC 0.9381
34 173 0.9371
35 B40 0.9365
36 RMN 0.9361
37 PO6 0.9358
38 S2G 0.9354
39 HF2 0.9341
40 GGL 0.9341
41 2IT 0.9341
42 GVG 0.9335
43 AVI 0.9332
44 HCI 0.9328
45 DIR 0.9326
46 OGA 0.9317
47 HJH 0.9316
48 ISZ 0.9299
49 N2Z 0.9297
50 RUY 0.9289
51 DGN 0.9282
52 3QM 0.9277
53 3PG 0.9276
54 PAC 0.9276
55 ONL 0.9272
56 JF6 0.9270
57 K34 0.9264
58 OAA 0.9257
59 4BF 0.9257
60 M45 0.9256
61 AMQ 0.9256
62 MUC 0.9252
63 PCS 0.9250
64 TYR 0.9250
65 MLT 0.9249
66 K7M 0.9244
67 1DJ 0.9244
68 XIZ 0.9241
69 CXP 0.9240
70 BHO 0.9240
71 URP 0.9237
72 3YP 0.9234
73 LVD 0.9233
74 M3H 0.9225
75 GUA 0.9225
76 ASP 0.9218
77 M74 0.9215
78 TLA 0.9210
79 AL0 0.9208
80 7BC 0.9208
81 3SL 0.9208
82 ASN 0.9206
83 SD4 0.9204
84 49F 0.9198
85 L5V 0.9196
86 ORN 0.9191
87 A09 0.9190
88 FBM 0.9186
89 9RH 0.9178
90 QMP 0.9177
91 OEG 0.9176
92 KDG 0.9176
93 MNN 0.9175
94 APG 0.9174
95 LMR 0.9173
96 F9P 0.9168
97 PEP 0.9159
98 PMF 0.9158
99 GRO 0.9158
100 PZI 0.9158
101 33S 0.9157
102 AHN 0.9153
103 PHI 0.9153
104 9RW 0.9147
105 3LR 0.9146
106 LFC 0.9146
107 8GL 0.9146
108 2HG 0.9144
109 BRH 0.9144
110 QUS 0.9144
111 SEP 0.9144
112 FK8 0.9142
113 13P 0.9141
114 LYS 0.9138
115 KMH 0.9132
116 ENO 0.9130
117 DZA 0.9126
118 RAT 0.9125
119 1BN 0.9124
120 ALA ALA 0.9121
121 SYM 0.9118
122 IZC 0.9117
123 2F6 0.9116
124 IFP 0.9105
125 X0V 0.9098
126 HHH 0.9096
127 I1E 0.9094
128 PIY 0.9094
129 OSE 0.9089
130 1SA 0.9084
131 MLE 0.9082
132 PGH 0.9080
133 PEQ 0.9080
134 MAH 0.9073
135 OKG 0.9072
136 SYC 0.9066
137 HG3 0.9063
138 PBA 0.9055
139 G3H 0.9055
140 HPS 0.9054
141 GZ3 0.9053
142 TYC 0.9051
143 LEU 0.9050
144 QY9 0.9049
145 PH3 0.9049
146 HL5 0.9047
147 Q02 0.9041
148 HL4 0.9039
149 PPR 0.9039
150 DTY 0.9039
151 0VT 0.9037
152 6FZ 0.9034
153 PFF 0.9031
154 152 0.9028
155 GJZ 0.9026
156 J9Q 0.9023
157 FHC 0.9021
158 2UB 0.9020
159 B85 0.9019
160 M5E 0.9018
161 XUL 0.9011
162 BNF 0.9010
163 7OD 0.9002
164 FA1 0.9000
165 GPJ 0.8996
166 A3M 0.8994
167 CCE 0.8993
168 4PN 0.8992
169 UN1 0.8992
170 G8M 0.8992
171 MXN 0.8988
172 P58 0.8986
173 G3P 0.8986
174 SKM 0.8986
175 GBN 0.8984
176 PRA 0.8981
177 N4B 0.8981
178 MES 0.8980
179 SPV 0.8978
180 069 0.8977
181 OOG 0.8977
182 GPF 0.8976
183 NLE 0.8975
184 1X4 0.8975
185 CMS 0.8972
186 DAL DAL 0.8971
187 NYL 0.8971
188 JRB 0.8964
189 9ON 0.8962
190 SRT 0.8962
191 TEO 0.8961
192 SPA 0.8960
193 GCO 0.8958
194 TT4 0.8955
195 2FT 0.8953
196 9YT 0.8950
197 ACH 0.8949
198 GP9 0.8949
199 6JN 0.8947
200 4CS 0.8946
201 MHO 0.8943
202 ARG 0.8941
203 SIN 0.8941
204 EKZ 0.8940
205 HY1 0.8940
206 FOC 0.8940
207 Q03 0.8939
208 I4B 0.8938
209 HDH 0.8935
210 URS 0.8933
211 Q9Z 0.8933
212 DXG 0.8933
213 2PG 0.8932
214 92K 0.8931
215 E0O 0.8921
216 2TQ 0.8920
217 ASC 0.8918
218 51R 0.8914
219 KVP 0.8914
220 P80 0.8913
221 J0Z 0.8911
222 JYD 0.8908
223 1GP 0.8907
224 0V5 0.8906
225 EN1 0.8906
226 S0W 0.8904
227 TYE 0.8901
228 PLU 0.8900
229 5FX 0.8899
230 DAH 0.8891
231 8EW 0.8891
232 COI 0.8889
233 PPT 0.8889
234 ZBT 0.8887
235 CCD 0.8886
236 7WG 0.8886
237 53C 0.8883
238 HGA 0.8880
239 268 0.8880
240 LNO 0.8879
241 BTM 0.8879
242 BHH 0.8878
243 SOR 0.8877
244 FTV 0.8876
245 ROR 0.8875
246 DAS 0.8872
247 FF3 0.8871
248 TAR 0.8867
249 3S5 0.8866
250 46P 0.8864
251 F31 0.8862
252 40E 0.8862
253 7N0 0.8859
254 UGC 0.8858
255 MEQ 0.8858
256 HYA 0.8858
257 RBL 0.8858
258 N9J 0.8856
259 GLO 0.8852
260 TZL 0.8852
261 650 0.8850
262 FEH 0.8847
263 AVJ 0.8844
264 3HG 0.8844
265 PEA 0.8842
266 HPV 0.8841
267 41K 0.8840
268 258 0.8839
269 SME 0.8837
270 Z70 0.8833
271 2AL 0.8833
272 REL 0.8832
273 C5A 0.8829
274 LSQ 0.8829
275 6XI 0.8826
276 SAF 0.8823
277 RNS 0.8821
278 TAG 0.8821
279 791 0.8820
280 P7Y 0.8820
281 FUD 0.8820
282 M72 0.8817
283 F90 0.8813
284 263 0.8809
285 9J3 0.8809
286 IP8 0.8808
287 4LR 0.8806
288 1DU 0.8804
289 FSG 0.8803
290 2AS 0.8800
291 DE3 0.8799
292 KOJ 0.8798
293 ONH 0.8797
294 F69 0.8797
295 PC 0.8796
296 B09 0.8794
297 F06 0.8793
298 E4P 0.8791
299 RNT 0.8788
300 CXF 0.8786
301 RQD 0.8784
302 HWD 0.8783
303 TPO 0.8782
304 HSM 0.8782
305 11C 0.8782
306 XBT 0.8781
307 PAH 0.8780
308 GLR 0.8780
309 XX3 0.8780
310 CFA 0.8778
311 98J 0.8776
312 449 0.8776
313 QDK 0.8774
314 MTL 0.8772
315 EHM 0.8772
316 271 0.8770
317 R9S 0.8770
318 61M 0.8768
319 XLS 0.8766
320 T2D 0.8766
321 JZ5 0.8764
322 SOL 0.8764
323 KTA 0.8764
324 SC2 0.8760
325 7C3 0.8759
326 7UZ 0.8757
327 2C2 0.8756
328 XYL 0.8755
329 XSP 0.8755
330 PSJ 0.8754
331 YCP 0.8754
332 AG2 0.8751
333 Z5P 0.8749
334 DLY 0.8745
335 HPP 0.8742
336 XRX 0.8742
337 4VY 0.8740
338 LLQ 0.8740
339 CS2 0.8739
340 MRZ 0.8735
341 PEL 0.8734
342 NXA 0.8730
343 CIZ 0.8726
344 3BU 0.8724
345 RB5 0.8722
346 SKG 0.8718
347 MSE 0.8717
348 256 0.8714
349 ICF 0.8714
350 JZA 0.8713
351 2CO 0.8711
352 5DL 0.8707
353 ILO 0.8705
354 XXG 0.8703
355 2RH 0.8699
356 SDD 0.8697
357 4RW 0.8695
358 VKC 0.8695
359 LPK 0.8694
360 LTL 0.8688
361 DAR 0.8685
362 LT1 0.8685
363 CIT 0.8681
364 MET 0.8681
365 AOS 0.8681
366 CEE 0.8679
367 XYH 0.8677
368 XXP 0.8676
369 AFS 0.8671
370 IYR 0.8671
371 YPN 0.8669
372 AHC 0.8667
373 HDL 0.8665
374 ITN 0.8664
375 SKJ 0.8661
376 2B4 0.8657
377 15N 0.8655
378 PBN 0.8655
379 LLH 0.8655
380 HXY 0.8654
381 KMT 0.8654
382 SHF 0.8637
383 I38 0.8637
384 GVM 0.8633
385 KDF 0.8631
386 7UC 0.8629
387 DYA 0.8624
388 M6W 0.8619
389 QIC 0.8618
390 HZP 0.8613
391 CCB 0.8609
392 2HC 0.8609
393 1SH 0.8608
394 THE 0.8608
395 N6C 0.8606
396 2D8 0.8606
397 OEM 0.8595
398 BDF 0.8594
399 9GB 0.8593
400 4TB 0.8585
401 AHB 0.8571
402 P4B 0.8561
403 DII 0.8553
404 3H2 0.8552
405 AC5 0.8551
406 DCL 0.8520
407 GTC 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PIO; Ligand: AVI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4pio.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4PIO; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4pio.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4PIO; Ligand: AVI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4pio.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4PIO; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4pio.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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